1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea

C29H27N5O3S2 — CID 137197069

About 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea

1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea (PubChem CID 137197069) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
• PubChem CID: 137197069
• Molecular Formula: C29H27N5O3S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.16
• IUPAC Name: 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
• SMILES: CC(C)c1ccc2c(c1)c(/N=N/C(=S)Nc1ccc(S(N)(=O)=O)cc1)c(O)n2Cc1ccc2ccccc2c1
• InChI: InChI=1S/C29H27N5O3S2/c1-18(2)21-9-14-26-25(16-21)27(32-33-29(38)31-23-10-12-24(13-11-23)39(30,36)37)28(35)34(26)17-19-7-8-20-5-3-4-6-22(20)15-19/h3-16,18,35H,17H2,1-2H3,(H,31,38)(H2,30,36,37)/b33-32+
• InChIKey: MXAUQQKMQDJISF-ULIFNZDWSA-N
• XLogP: 6.80
• TPSA: 122.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The IUPAC name of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea (CID 137197069) is 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea.

What is the SMILES notation for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The canonical SMILES for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea is CC(C)c1ccc2c(c1)c(/N=N/C(=S)Nc1ccc(S(N)(=O)=O)cc1)c(O)n2Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

The InChIKey is MXAUQQKMQDJISF-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-18(2)21-9-14-26-25(16-21)27(32-33-29(38)31-23-10-12-24(13-11-23)39(30,36)37)28(35)34(26)17-19-7-8-20-5-3-4-6-22(20)15-19/h3-16,18,35H,17H2,1-2H3,(H,31,38)(H2,30,36,37)/b33-32+.

What are the key properties of 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea?

1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 557.70 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).